Effect of temperature and stress on molecular structure and carbon monoxide generation of lignite from Kailuan mining area

In order to analyze the origin of carbon monoxide(CO) in coal seams, stress–strain experiments under temperature of 50, 150 and 250 °C were conducted using lignite from Kailuan mining area. Fourier transform infrared spectroscopy and elemental analysis were carried out before and after deformation of the samples. The results indicated that CO generated at 150 and 250 °C; the gas component was mostly oxygen(O_2), with small amount of carbon dioxide(CO_2), methane(CH_4) and hydrogen(H_2). At 50 °C, O_2 and a little CO_2 were observed and no CO was found. The carbon content of the coal samples increased slightly after deformation, and the oxygen content, H/C ratio, and O/C ratio decreased. The molecular structure of coal displayed different evolution characteristics at various temperatures. At 50 and 150 °C, the falling off of side chains, broken of ether bond and directional realignment of the aliphatic chains resulting in the formation of long chains were the main performance of coal molecular structure evolution. While at 250 °C, the side chains fell off and short chains formed. Furthermore, at both 150 and 250 °C, condensed degree of aromatic ring increased. Under the action of temperature and pressure, CO forms in two ways.The first is that ether bond breaks, oxygen and carbon atoms combine together and forms CO, or O_2 forming in the broken of ether–oxygen bond leads to the oxidation of free radicals and resulting in the formation of CO. And the second is that CO derives from falling off of C=O group.

Probing dynamic interference in high-order harmonic generation from long-range molecular ion:Bohmian trajectory investigation

Using Bohmlan trajectory （151） method, we investigate the dynamic interference in nlgn-orcter narmonlc generauon from diatomic molecular ions. It is demonstrated that the main characteristics of the molecular harmonic spectrum can be well reproduced by only two BTs which are located at the two ions. This haiapens because these two localized trajectories can receive and store the whole collision information coming from all of the other re-collision trajectories. Therefore, the amplitudes and frequencies of these two trajectories represent the intensity and frequency distribution of the harmonic generation. Moreover, the interference between these two trajectories shows a dip in the harmonic spectrum, which reveals the molecular structure information.

Generation of Isolated Attosecond Pulse from Asymmetric Molecular Ions by Introducing Half-Cycle-Like Laser Fields

We propose an efficient method for the generation of an isolated attosecond pulse from the asymmetric molecular ions HeH^2＋ by adding a half-cycle-like field （HCLF） to the fundamental driving laser field. The high-order harmonic generation （HHG） is investigated by numerically sowing the time-dependent Schrodinger equation. By performing the time-frequency distributions and the electronic wave packet probability densities, we find that the optimizing combined field is not only useful for extending the HHG cutoff, but also for simplifying the recombination channels through controlling the electron localization. In addition, by adjusting the intensity of the HCLF, a dominant short quantum path is selected to contribute the HHG spectrum. As a result, a 75-as isolated attosecond pulse is obtained by superposing a proper range of the harmonics.

Machine Learning Based Virtual Screening for Biodegradable Polyesters

Current biodegradation timelines show that polyesters take over 200 years to break down. A crucial component of several industries, polyesters are relied upon for materials development and thus require sustainable alternatives. Recent works in generative modeling have made it possible to produce large sets of chemical structures, but current molecular screening methods are expensive, not scalable, and are oversimplified. This work evaluates whether a molecule’s biodegradability potential can be accurately predicted by training a model on recent experimental data. Additionally, three chemical descriptors were evaluated on the final molecules for their effects on biodegradability: molecular structure, bond types, and solubility. A Gradient Boosted Machine was trained on a dataset of 600 molecules and their binary labels on biodegradability. The classification model effectively captured the biodegradability property, yielding an Area Under the Receiver Operating Characteristics, AUROC, of 84% and an Area Under the Precision Recall Curve, or AUPRC, of 87%. Additionally, an existing amortized synthetic tree generation model, SynNet, validated each molecule by showing chemical synthesizability and producing simple and interpretable synthesis pathways. This approach of filtering by prediction and chemical rule interpretation is inexpensive, highly scalable and can capture the necessary complexity. Using this method, novel polyester candidates can be polymerized and produced into sustainable fabrics, reducing environmental stress from textile-reliant industries.

A2Str: Molecular Graph Generation Based on Given Atoms

Molecular graph generation is an emerging area of research withnumerous applications. Most existing approaches generate new molecules bylearning a generative model from a collection of known molecules. However,how to obtain the molecular structure from its atomic composition is a problemto be solved. In this paper, it proposes an autoencoder-based model called A2Strwhich takes the atomic composition of a molecular as input. Its molecular structurewas generated and model structures were designed. The effects were verified oneby one. In addition, experiments were implemented with isomer generation anddetermined that the ratio of more than 3% of molecules with different structurescan be obtained from the same combination of atoms.

Laser phase effect on asymmetric harmonic distribution in H_2^+

The laser phase effect on the spatial distribution of the molecular high-order harmonic generation（MHHG） spectrum from H_2~＋ is theoretically investigated through solving the Non-Bohn-Oppenheimer（NBO） time-dependent Schrodinger equation（TDSE）.The results are shown as follows,（i） The generated harmonics from the two nuclei each present an asymmetric distribution.Particularly,when the laser phases are chosen from 0.0π to 0.6π and from 1.7π to 2.0π,the contribution from the negative-H plays a main role in harmonic generation.When the laser phases are chosen from 0.7πto 1.6k,the contribution from the positive-H to the harmonic generation is remarkably enhanced and becomes greater than that from the negative-H.The electron localization,the time-frequency analyses of the harmonic spectrum and the time-dependent wave function are shown to explain the asymmetric harmonic distribution in H_2~＋,which provides us with a method to control the electron motion in molecules,（ⅱ） As the pulse duration increases,the asymmetric distributions of the MHHG in two H nuclei decrease,（ⅲ） Isotope investigation shows that the asymmetric harmonic distribution can be reduced by introducing the heavy nucleus（i.e.,D_2~＋）.

Towards Exploring Large Molecular Space:An Efficient Chemical Genetic Algorithm

Generating molecules with desired properties is an important task in chemistry and pharmacy.An efficient method may have a positive impact on finding drugs to treat diseases like COVID-19.Data mining and artificial intelligence may be good ways to find an efficient method.Recently,both the generative models based on deep learning and the work based on genetic algorithms have made some progress in generating molecules and optimizing the molecule’s properties.However,existing methods have defects in the experimental evaluation standards.These methods also need to be improved in efficiency and performance.To solve these problems,we propose a method named the Chemical Genetic Algorithm for Large Molecular Space(CALM).Specifically,CALM employs a scalable and efficient molecular representation called molecular matrix.And we design corresponding crossover,mutation,and mask operators inspired by domain knowledge and previous studies.We apply our genetic algorithm to several tasks related to molecular property optimization and constraint molecular optimization.The results of these tasks show that our approach outperforms the other state-of-the-art deep learning and genetic algorithm methods,where the z tests performed on the results of several experiments show that our method is more than 99%likely to be significant.At the same time,based on the experimental results,we point out the defects in the experimental evaluation standard which affects the fair evaluation of all previous work.Avoiding these defects helps to objectively evaluate the performance of all work.

Surface plasma treatment effects on the molecular structure at polyimide/air and buried polyimide/epoxy interfaces

Polyimides are widely used as chip passivation layers and organic substrates in microelectronic packaging. Plasma treatment has been used to enhance the interfacial properties of polyimides, but its molecular mechanism is not clear. In this research, the effects of polyimide surface plasma treatment on the molecular structures at corresponding polyimide/air and buried polyimideJepoxy interfaces were investigated in situ using sum frequency generation （SFG） vibrational spectroscopy. SFG results show that the polyimide backbone molecular structure was different at polyimide/air and polyimideJepoxy interfaces before and after plasma treatment. The different molecular structures at each interface indicate that structural reordering of the polyimide backbone occurred as a result of plasma treatment and contact with the epoxy adhesive. Furthermore, quantitative orientation analysis indicated that plasma treatment of polyimide surfaces altered the twist angle of the polyimide backbone at corresponding buried polyimide/epoxy interfaces. These SFG results indicate that plasma treatment of polymer surfaces can alter the molecular structure at corresponding polymer/air and buried polymer interfaces.

Magnetic and electro-catalytic properties of a copper complex with 2-(pyridylmethyl)amino-N,N-bis(2-methylene-4,6-difluorophenol)

A new material for both magnetic coupling and electrocatalytic hydrogen generation based on a copper complex,[（HL）CuCl-CuCl（HL）]HCl 1 is prepared by the reaction of 2-（pyridylmethyl）amino-N,N-bis（2-methylene-4,6-difluorophenol）（H2L） and CuCl2·2H2O.In solid,complex 1 is built from two copper units（[（HL）CuCl]）,and exhibits an antiferromagnetic exchange interaction between copper（Ⅱ） ions（J=-160cm^-1）.In liquid,1 can electrocatalyze hydrogen generation both from acetic acid with a turnover frequency（TOF） of 16.3 moles of hydrogen per mole of catalyst per hour at an overpotential（OP）of 941.6 mV（in DMF）,and a neutral buffer with a TOF of 1415.6 moles of hydrogen per mole of catalyst per hour at an OP of 787.6 mV.